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关于DFT+U计算有机二极根的问题

Kohei Tada1, Yasutaka Kitagawa2

  • 1Research Institute of Electrochemical Energy, Department of Energy and Environment (RIECEN), National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan. k-tada@aist.go.jp.

Physical chemistry chemical physics : PCCP
|November 20, 2023
PubMed
概括

密度函数理论与现场库伦参数U (DFT+U) 对有机二极根的计算揭示了单元和三元状态之间的最佳U值的差异. 这会影响准确性,特别是对于低激基性质分子.

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